tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C35H49N9O5 — CID 170681406

IUPACtert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cnc1NC(CN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49N9O5/c1-21-15-24(17-36-29(21)40-26(19-42(9)10)31(45)48-34(3,4)5)39-32-38-16-23-11-12-43(20-25(23)41-32)27-18-37-30-28(22(27)2)44(13-14-47-30)33(46)49-35(6,7)8/h15-18,26H,11-14,19-20H2,1-10H3,(H,36,40)(H,38,39,41)
InChIKeySNYLUOFTGWQJLG-UHFFFAOYSA-N
MW675.84 g/mol
LogP5.01
Rot. Bonds8

About tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170681406) has the molecular formula C35H49N9O5 and a molecular weight of 675.84 g/mol. Its IUPAC name is tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID170681406
Molecular FormulaC35H49N9O5
Molecular Weight675.84 g/mol
Exact Mass675.39
IUPAC Nametert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cnc1NC(CN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49N9O5/c1-21-15-24(17-36-29(21)40-26(19-42(9)10)31(45)48-34(3,4)5)39-32-38-16-23-11-12-43(20-25(23)41-32)27-18-37-30-28(22(27)2)44(13-14-47-30)33(46)49-35(6,7)8/h15-18,26H,11-14,19-20H2,1-10H3,(H,36,40)(H,38,39,41)
InChIKeySNYLUOFTGWQJLG-UHFFFAOYSA-N
XLogP5.01
TPSA147.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170681406) is tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cnc1NC(CN(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is SNYLUOFTGWQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N9O5/c1-21-15-24(17-36-29(21)40-26(19-42(9)10)31(45)48-34(3,4)5)39-32-38-16-23-11-12-43(20-25(23)41-32)27-18-37-30-28(22(27)2)44(13-14-47-30)33(46)49-35(6,7)8/h15-18,26H,11-14,19-20H2,1-10H3,(H,36,40)(H,38,39,41).
What are the key properties of tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 675.84 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170681406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).